BioLiP

PDB

BioLiP

PDB CCD ID:

5KR

Number of entries in BioLiP:

Chemical formula:

C21 H17 Br N2 O5 S

InChI:

InChI=1S/C21H17BrN2O5S/c1-13-6-7-14(20(25)23-18-5-3-2-4-17(18)21(26)27)12-19(13)30(28,29)24-16-10-8-15(22)9-11-16/h2-12,24H,1H3,(H,23,25)(H,26,27)

InChIKey:

UMIZGACLAWLSMJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1S(=O)(=O)Nc2ccc(cc2)Br)C(=O)Nc3ccccc3C(=O)O
CACTVS 3.385	Cc1ccc(cc1[S](=O)(=O)Nc2ccc(Br)cc2)C(=O)Nc3ccccc3C(O)=O
ACDLabs 12.01	c1(cc(c(C)cc1)S(=O)(=O)Nc2ccc(cc2)Br)C(=O)Nc3c(cccc3)C(O)=O

Name:

2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid

ChEMBL:

CHEMBL1725519

ZINC:

ZINC000003020578

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).